N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C18H16F2N4OS — CID 6084654

IUPACN-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESFC(F)Oc1ccccc1/C=N\Nc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C18H16F2N4OS/c19-18(20)25-13-7-3-1-5-11(13)9-23-24-16-15-12-6-2-4-8-14(12)26-17(15)22-10-21-16/h1,3,5,7,9-10,18H,2,4,6,8H2,(H,21,22,24)/b23-9-
InChIKeyFERMUEOLKGELMQ-AQHIEDMUSA-N
MW374.42 g/mol
LogP4.62
Rot. Bonds5

About N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 6084654) has the molecular formula C18H16F2N4OS and a molecular weight of 374.42 g/mol. Its IUPAC name is N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID6084654
Molecular FormulaC18H16F2N4OS
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC NameN-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESFC(F)Oc1ccccc1/C=N\Nc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C18H16F2N4OS/c19-18(20)25-13-7-3-1-5-11(13)9-23-24-16-15-12-6-2-4-8-14(12)26-17(15)22-10-21-16/h1,3,5,7,9-10,18H,2,4,6,8H2,(H,21,22,24)/b23-9-
InChIKeyFERMUEOLKGELMQ-AQHIEDMUSA-N
XLogP4.62
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9409353
N-[(Z)-(2-methylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 58379466
N-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9409302
N-[(E)-naphthalen-1-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 46174660
N-[(4-fluorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3148106
N-(thiophen-2-ylmethylideneamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2815110
2,4-dichloro-6-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol
CID 135437719
N-[(Z)-[4-(diethylamino)-2-methylphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 7184074
5-ethoxy-2-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol
CID 135459550
methyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate
CID 3856017
methyl 3-[(E)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]furan-2-carboxylate
CID 91647427
N-[(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3816268

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 6084654) is N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is FC(F)Oc1ccccc1/C=N\Nc1ncnc2sc3c(c12)CCCC3.
What is the InChIKey of N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is FERMUEOLKGELMQ-AQHIEDMUSA-N. The full InChI is InChI=1S/C18H16F2N4OS/c19-18(20)25-13-7-3-1-5-11(13)9-23-24-16-15-12-6-2-4-8-14(12)26-17(15)22-10-21-16/h1,3,5,7,9-10,18H,2,4,6,8H2,(H,21,22,24)/b23-9-.
What are the key properties of N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 374.42 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 6084654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).