1-[(1-methylpyrrol-2-yl)methyl]-3-propan-2-ylthiourea

C10H17N3S — CID 103709997

IUPAC1-[(1-methylpyrrol-2-yl)methyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCc1cccn1C
InChIInChI=1S/C10H17N3S/c1-8(2)12-10(14)11-7-9-5-4-6-13(9)3/h4-6,8H,7H2,1-3H3,(H2,11,12,14)
InChIKeyLDPNKGYZRIFIGL-UHFFFAOYSA-N
MW211.33 g/mol
LogP1.40
Rot. Bonds3

About 1-[(1-methylpyrrol-2-yl)methyl]-3-propan-2-ylthiourea

1-[(1-methylpyrrol-2-yl)methyl]-3-propan-2-ylthiourea (PubChem CID 103709997) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is 1-[(1-methylpyrrol-2-yl)methyl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(1-methylpyrrol-2-yl)methyl]-3-propan-2-ylthiourea
PubChem CID103709997
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC Name1-[(1-methylpyrrol-2-yl)methyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCc1cccn1C
InChIInChI=1S/C10H17N3S/c1-8(2)12-10(14)11-7-9-5-4-6-13(9)3/h4-6,8H,7H2,1-3H3,(H2,11,12,14)
InChIKeyLDPNKGYZRIFIGL-UHFFFAOYSA-N
XLogP1.40
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_D(5)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Urea, 1-tert-pentyl-3-(3-pyridyl)-2-thio-
CID 3042815
dimethyl[(1H-pyrrol-2-yl)methyl]amine
CID 260796
methyl[(1-methyl-1H-pyrrol-2-yl)methyl]amine
CID 1096385
N-methyl,N-(propargyl),N-(pyrrol-2-ylmethyl)amine
CID 10464479
2-cyano-3-(1-methyl-1H-pyrrol-2-yl)-2-propenethioamide
CID 679337
(E)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enethioamide
CID 679336
N-phenyl-N'-[2-(1H-pyrrol-1-yl)phenyl]thiourea
CID 2803232
N-butyl-1-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carbothioamide
CID 3377905
N-(3,5-difluorophenyl)-N'-[(1-methyl-1H-pyrrol-2-yl)methyl]thiourea
CID 3698174
N-(2-chlorophenyl)-N'-[(1-methyl-1H-pyrrol-2-yl)methyl]thiourea
CID 5062337
N,N'-diisopropyl-N-(2-pyridin-4-ylethyl)thiourea
CID 5173581
1-(3,3-Dimethylbutan-2-yl)-3-pyridin-3-ylthiourea
CID 15665741

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrrol-2-yl)methyl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(1-methylpyrrol-2-yl)methyl]-3-propan-2-ylthiourea (CID 103709997) is 1-[(1-methylpyrrol-2-yl)methyl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(1-methylpyrrol-2-yl)methyl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(1-methylpyrrol-2-yl)methyl]-3-propan-2-ylthiourea is CC(C)NC(=S)NCc1cccn1C.
What is the InChIKey of 1-[(1-methylpyrrol-2-yl)methyl]-3-propan-2-ylthiourea?
The InChIKey is LDPNKGYZRIFIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S/c1-8(2)12-10(14)11-7-9-5-4-6-13(9)3/h4-6,8H,7H2,1-3H3,(H2,11,12,14).
What are the key properties of 1-[(1-methylpyrrol-2-yl)methyl]-3-propan-2-ylthiourea?
1-[(1-methylpyrrol-2-yl)methyl]-3-propan-2-ylthiourea has a molecular weight of 211.33 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrrol-2-yl)methyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 103709997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).