N-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]formamide

C15H16N4O2S — CID 21427843

IUPACN-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]formamide
SMILESCOc1ccc(NC(=S)Nc2ccc(NNC=O)cc2)cc1
InChIInChI=1S/C15H16N4O2S/c1-21-14-8-6-12(7-9-14)18-15(22)17-11-2-4-13(5-3-11)19-16-10-20/h2-10,19H,1H3,(H,16,20)(H2,17,18,22)
InChIKeyMRWRHBKHZLXULK-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.58
Rot. Bonds6

About N-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]formamide

N-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]formamide (PubChem CID 21427843) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is N-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]formamide.

Molecular Properties

Compound NameN-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]formamide
PubChem CID21427843
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC NameN-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]formamide
SMILESCOc1ccc(NC(=S)Nc2ccc(NNC=O)cc2)cc1
InChIInChI=1S/C15H16N4O2S/c1-21-14-8-6-12(7-9-14)18-15(22)17-11-2-4-13(5-3-11)19-16-10-20/h2-10,19H,1H3,(H,16,20)(H2,17,18,22)
InChIKeyMRWRHBKHZLXULK-UHFFFAOYSA-N
XLogP2.58
TPSA74.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

N-[4-(4-methoxyphenyl)anilino]formamide
CID 140931286
N-[4-(dimethylaminocarbamothioylamino)anilino]formamide
CID 20566456
1-(4-methoxyphenyl)-3-pyridin-4-ylthiourea
CID 12969522
1-(4-methoxyanilino)-3-phenylthiourea
CID 14147208
1-(4-chloroanilino)-3-(4-methoxyphenyl)thiourea
CID 8619679
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
N-[(4-methoxyphenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924408
1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane
CID 159797828
N-(4-methoxyphenyl)-2-oxopropanethioamide
CID 15191748
1,3-bis(4-methoxyphenyl)urea
CID 139045428
1-(2-acetylphenyl)-3-(4-methoxyphenyl)thiourea
CID 4848252

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]formamide?
The IUPAC name of N-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]formamide (CID 21427843) is N-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]formamide.
What is the SMILES notation for N-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]formamide?
The canonical SMILES for N-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]formamide is COc1ccc(NC(=S)Nc2ccc(NNC=O)cc2)cc1.
What is the InChIKey of N-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]formamide?
The InChIKey is MRWRHBKHZLXULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-21-14-8-6-12(7-9-14)18-15(22)17-11-2-4-13(5-3-11)19-16-10-20/h2-10,19H,1H3,(H,16,20)(H2,17,18,22).
What are the key properties of N-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]formamide?
N-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]formamide has a molecular weight of 316.39 g/mol, XLogP of 2.58, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]formamide is sourced from PubChem (CID 21427843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).