methyl N'-[(4-propan-2-ylphenyl)carbamothioyl]carbamimidate

C12H17N3OS — CID 2746666

IUPACmethyl N'-[(4-propan-2-ylphenyl)carbamothioyl]carbamimidate
SMILESCOC(N)=NC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C12H17N3OS/c1-8(2)9-4-6-10(7-5-9)14-12(17)15-11(13)16-3/h4-8H,1-3H3,(H3,13,14,15,17)
InChIKeyXDRSKQPCZYZECE-UHFFFAOYSA-N
MW251.36 g/mol
LogP2.47
Rot. Bonds2

About methyl N'-[(4-propan-2-ylphenyl)carbamothioyl]carbamimidate

methyl N'-[(4-propan-2-ylphenyl)carbamothioyl]carbamimidate (PubChem CID 2746666) has the molecular formula C12H17N3OS and a molecular weight of 251.36 g/mol. Its IUPAC name is methyl N'-[(4-propan-2-ylphenyl)carbamothioyl]carbamimidate.

Molecular Properties

Compound Namemethyl N'-[(4-propan-2-ylphenyl)carbamothioyl]carbamimidate
PubChem CID2746666
Molecular FormulaC12H17N3OS
Molecular Weight251.36 g/mol
Exact Mass251.11
IUPAC Namemethyl N'-[(4-propan-2-ylphenyl)carbamothioyl]carbamimidate
SMILESCOC(N)=NC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C12H17N3OS/c1-8(2)9-4-6-10(7-5-9)14-12(17)15-11(13)16-3/h4-8H,1-3H3,(H3,13,14,15,17)
InChIKeyXDRSKQPCZYZECE-UHFFFAOYSA-N
XLogP2.47
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-methyl N-(4-propan-2-ylphenyl)carbamothioate
CID 2803934
1-methoxy-3-(4-propan-2-ylphenyl)urea
CID 134178123
ethyl N-[(4-propan-2-ylphenyl)carbamothioyl]carbamate
CID 86625912
1-(3,4-dimethoxyphenyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675491
methyl 2-[4-(carbamoylamino)phenyl]propanoate
CID 67303594
1-(4-propan-2-ylphenyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7965645
2,2-dimethyl-N-(4-propan-2-ylphenyl)propanamide
CID 3356940
tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278
2-[4-(carbamothioylamino)phenyl]propanoic acid
CID 87347956
[4-[1-(methoxyamino)ethyl]phenyl]urea
CID 82706415
ethyl N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamate
CID 7988099
1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 972265

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(4-propan-2-ylphenyl)carbamothioyl]carbamimidate?
The IUPAC name of methyl N'-[(4-propan-2-ylphenyl)carbamothioyl]carbamimidate (CID 2746666) is methyl N'-[(4-propan-2-ylphenyl)carbamothioyl]carbamimidate.
What is the SMILES notation for methyl N'-[(4-propan-2-ylphenyl)carbamothioyl]carbamimidate?
The canonical SMILES for methyl N'-[(4-propan-2-ylphenyl)carbamothioyl]carbamimidate is COC(N)=NC(=S)Nc1ccc(C(C)C)cc1.
What is the InChIKey of methyl N'-[(4-propan-2-ylphenyl)carbamothioyl]carbamimidate?
The InChIKey is XDRSKQPCZYZECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-8(2)9-4-6-10(7-5-9)14-12(17)15-11(13)16-3/h4-8H,1-3H3,(H3,13,14,15,17).
What are the key properties of methyl N'-[(4-propan-2-ylphenyl)carbamothioyl]carbamimidate?
methyl N'-[(4-propan-2-ylphenyl)carbamothioyl]carbamimidate has a molecular weight of 251.36 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(4-propan-2-ylphenyl)carbamothioyl]carbamimidate is sourced from PubChem (CID 2746666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).