1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)thiourea

C21H29N3S2 — CID 43076917

IUPAC1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)thiourea
SMILESCC(C)N(C)Cc1ccccc1CNC(=S)NCCSc1ccccc1
InChIInChI=1S/C21H29N3S2/c1-17(2)24(3)16-19-10-8-7-9-18(19)15-23-21(25)22-13-14-26-20-11-5-4-6-12-20/h4-12,17H,13-16H2,1-3H3,(H2,22,23,25)
InChIKeyKVCZRSRNUNYCCE-UHFFFAOYSA-N
MW387.62 g/mol
LogP4.28
Rot. Bonds9

About 1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)thiourea

1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)thiourea (PubChem CID 43076917) has the molecular formula C21H29N3S2 and a molecular weight of 387.62 g/mol. Its IUPAC name is 1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)thiourea.

Molecular Properties

Compound Name1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)thiourea
PubChem CID43076917
Molecular FormulaC21H29N3S2
Molecular Weight387.62 g/mol
Exact Mass387.18
IUPAC Name1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)thiourea
SMILESCC(C)N(C)Cc1ccccc1CNC(=S)NCCSc1ccccc1
InChIInChI=1S/C21H29N3S2/c1-17(2)24(3)16-19-10-8-7-9-18(19)15-23-21(25)22-13-14-26-20-11-5-4-6-12-20/h4-12,17H,13-16H2,1-3H3,(H2,22,23,25)
InChIKeyKVCZRSRNUNYCCE-UHFFFAOYSA-N
XLogP4.28
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.62
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-propylthiourea
CID 43076925
1,3-bis(2-phenylsulfanylethyl)thiourea
CID 9284073
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)thiourea
CID 43076043
1-[3-(dimethylamino)propyl]-3-(2-phenylsulfanylethyl)thiourea
CID 9284072
1-benzyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
CID 9093461
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-phenylsulfanylethyl)thiourea
CID 55397772
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373328
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(2-phenylethyl)guanidine
CID 111135391
1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea
CID 9283811
2-methyl-1-(3-methylbutyl)-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 110976928
(2S)-2-amino-N-(2-phenylsulfanylethyl)propanamide;hydrochloride
CID 119272241
2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111359804

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)thiourea?
The IUPAC name of 1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)thiourea (CID 43076917) is 1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)thiourea.
What is the SMILES notation for 1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)thiourea?
The canonical SMILES for 1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)thiourea is CC(C)N(C)Cc1ccccc1CNC(=S)NCCSc1ccccc1.
What is the InChIKey of 1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)thiourea?
The InChIKey is KVCZRSRNUNYCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3S2/c1-17(2)24(3)16-19-10-8-7-9-18(19)15-23-21(25)22-13-14-26-20-11-5-4-6-12-20/h4-12,17H,13-16H2,1-3H3,(H2,22,23,25).
What are the key properties of 1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)thiourea?
1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)thiourea has a molecular weight of 387.62 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)thiourea is sourced from PubChem (CID 43076917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).