1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea

C18H15N3S — CID 5417284

IUPAC1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea
SMILESS=C(N/N=C\c1cccc2ccccc12)Nc1ccccc1
InChIInChI=1S/C18H15N3S/c22-18(20-16-10-2-1-3-11-16)21-19-13-15-9-6-8-14-7-4-5-12-17(14)15/h1-13H,(H2,20,21,22)/b19-13-
InChIKeyPVQDDACNFDEBIC-UYRXBGFRSA-N
MW305.41 g/mol
LogP4.16
Rot. Bonds3

About 1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea

1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea (PubChem CID 5417284) has the molecular formula C18H15N3S and a molecular weight of 305.41 g/mol. Its IUPAC name is 1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea
PubChem CID5417284
Molecular FormulaC18H15N3S
Molecular Weight305.41 g/mol
Exact Mass305.10
IUPAC Name1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea
SMILESS=C(N/N=C\c1cccc2ccccc12)Nc1ccccc1
InChIInChI=1S/C18H15N3S/c22-18(20-16-10-2-1-3-11-16)21-19-13-15-9-6-8-14-7-4-5-12-17(14)15/h1-13H,(H2,20,21,22)/b19-13-
InChIKeyPVQDDACNFDEBIC-UYRXBGFRSA-N
XLogP4.16
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(naphthalen-1-ylmethylideneamino)thiourea
CID 5196948
1-(4-ethoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 6903251
3-[(naphthalen-1-ylmethylideneamino)carbamothioylamino]benzoate
CID 5002837
N-[(E)-naphthalen-1-ylmethylideneamino]benzenecarbothioamide
CID 177496026
1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenylthiourea
CID 932713
1-[(E)-(3-hydroxy-2-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 10747561
1-(2-methoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 57398965
1-[(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]-3-phenylthiourea
CID 6870116
2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6311480
1-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylthiourea
CID 56693861
N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide
CID 5397614
1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea
CID 135519262

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea (CID 5417284) is 1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea is S=C(N/N=C\c1cccc2ccccc12)Nc1ccccc1.
What is the InChIKey of 1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea?
The InChIKey is PVQDDACNFDEBIC-UYRXBGFRSA-N. The full InChI is InChI=1S/C18H15N3S/c22-18(20-16-10-2-1-3-11-16)21-19-13-15-9-6-8-14-7-4-5-12-17(14)15/h1-13H,(H2,20,21,22)/b19-13-.
What are the key properties of 1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea?
1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea has a molecular weight of 305.41 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea is sourced from PubChem (CID 5417284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).