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

C16H27N3S — CID 43076925

IUPAC1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-propylthiourea
SMILESCCCNC(=S)NCc1ccccc1CN(C)C(C)C
InChIInChI=1S/C16H27N3S/c1-5-10-17-16(20)18-11-14-8-6-7-9-15(14)12-19(4)13(2)3/h6-9,13H,5,10-12H2,1-4H3,(H2,17,18,20)
InChIKeyGMROVGVMSZJPJK-UHFFFAOYSA-N
MW293.48 g/mol
LogP2.90
Rot. Bonds7

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

1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-propylthiourea (PubChem CID 43076925) has the molecular formula C16H27N3S and a molecular weight of 293.48 g/mol. Its IUPAC name is 1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-propylthiourea.

Molecular Properties

Compound Name1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-propylthiourea
PubChem CID43076925
Molecular FormulaC16H27N3S
Molecular Weight293.48 g/mol
Exact Mass293.19
IUPAC Name1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-propylthiourea
SMILESCCCNC(=S)NCc1ccccc1CN(C)C(C)C
InChIInChI=1S/C16H27N3S/c1-5-10-17-16(20)18-11-14-8-6-7-9-15(14)12-19(4)13(2)3/h6-9,13H,5,10-12H2,1-4H3,(H2,17,18,20)
InChIKeyGMROVGVMSZJPJK-UHFFFAOYSA-N
XLogP2.90
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)thiourea
CID 43076917
1-(naphthalen-1-ylmethyl)-3-propylthiourea
CID 115596938
2-methyl-1-(3-methylbutyl)-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 110976928
1-benzyl-3-propylthiourea
CID 12725927
2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111359804
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(2-phenylethyl)guanidine
CID 111135391
(2S)-2-amino-3,3-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]butanamide;dihydrochloride
CID 119845611
2-(4-bromophenyl)-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]acetamide
CID 46470222
4-amino-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]pentanamide;dihydrochloride
CID 120564545
N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]pyrrolidine-1-carboxamide
CID 87003932
1-(3-ethoxypropyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111222244
1-butyl-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111152153

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-propylthiourea?
The IUPAC name of 1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-propylthiourea (CID 43076925) is 1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-propylthiourea.
What is the SMILES notation for 1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-propylthiourea?
The canonical SMILES for 1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-propylthiourea is CCCNC(=S)NCc1ccccc1CN(C)C(C)C.
What is the InChIKey of 1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-propylthiourea?
The InChIKey is GMROVGVMSZJPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3S/c1-5-10-17-16(20)18-11-14-8-6-7-9-15(14)12-19(4)13(2)3/h6-9,13H,5,10-12H2,1-4H3,(H2,17,18,20).
What are the key properties of 1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-propylthiourea?
1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-propylthiourea has a molecular weight of 293.48 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-propylthiourea is sourced from PubChem (CID 43076925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).