1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea

C19H24N4OS — CID 43077296

IUPAC1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(CNC(=S)NCc2ccccc2)cc1
InChIInChI=1S/C19H24N4OS/c1-14(2)22-18(24)23-17-10-8-16(9-11-17)13-21-19(25)20-12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H2,20,21,25)(H2,22,23,24)
InChIKeyUMHCLSNRILCLAA-UHFFFAOYSA-N
MW356.50 g/mol
LogP3.38
Rot. Bonds6

About 1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea

1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea (PubChem CID 43077296) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea
PubChem CID43077296
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(CNC(=S)NCc2ccccc2)cc1
InChIInChI=1S/C19H24N4OS/c1-14(2)22-18(24)23-17-10-8-16(9-11-17)13-21-19(25)20-12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H2,20,21,25)(H2,22,23,24)
InChIKeyUMHCLSNRILCLAA-UHFFFAOYSA-N
XLogP3.38
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[2-(benzylcarbamothioyl)hydrazinyl]-1-oxopropan-2-yl]-3-phenylurea
CID 55350809
1-(2-phenylsulfanylethyl)-3-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]urea
CID 86994127
2-amino-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide;hydrochloride
CID 119293088
2-methyl-3-(methylamino)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
CID 119730362
N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]isoquinoline-1-carboxamide
CID 51128129
2-(2-methylphenyl)sulfanyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide
CID 46464831
1-[4-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111636009
1-(4-phenylmethoxyphenyl)-3-propan-2-ylurea
CID 110755142
4-(aminomethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
CID 119293093
1-[4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111245469
2-phenyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]triazole-4-carboxamide
CID 46456875
1-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111677582

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea (CID 43077296) is 1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(CNC(=S)NCc2ccccc2)cc1.
What is the InChIKey of 1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea?
The InChIKey is UMHCLSNRILCLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-14(2)22-18(24)23-17-10-8-16(9-11-17)13-21-19(25)20-12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H2,20,21,25)(H2,22,23,24).
What are the key properties of 1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea?
1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea has a molecular weight of 356.50 g/mol, XLogP of 3.38, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 43077296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).