1-cyclopropyl-3-[4-[methyl(propan-2-yl)amino]butyl]thiourea

C12H25N3S — CID 115594319

IUPAC1-cyclopropyl-3-[4-[methyl(propan-2-yl)amino]butyl]thiourea
SMILESCC(C)N(C)CCCCNC(=S)NC1CC1
InChIInChI=1S/C12H25N3S/c1-10(2)15(3)9-5-4-8-13-12(16)14-11-6-7-11/h10-11H,4-9H2,1-3H3,(H2,13,14,16)
InChIKeyNXXJCTRIDBGELY-UHFFFAOYSA-N
MW243.42 g/mol
LogP1.73
Rot. Bonds7

About 1-cyclopropyl-3-[4-[methyl(propan-2-yl)amino]butyl]thiourea

1-cyclopropyl-3-[4-[methyl(propan-2-yl)amino]butyl]thiourea (PubChem CID 115594319) has the molecular formula C12H25N3S and a molecular weight of 243.42 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[methyl(propan-2-yl)amino]butyl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-[methyl(propan-2-yl)amino]butyl]thiourea
PubChem CID115594319
Molecular FormulaC12H25N3S
Molecular Weight243.42 g/mol
Exact Mass243.18
IUPAC Name1-cyclopropyl-3-[4-[methyl(propan-2-yl)amino]butyl]thiourea
SMILESCC(C)N(C)CCCCNC(=S)NC1CC1
InChIInChI=1S/C12H25N3S/c1-10(2)15(3)9-5-4-8-13-12(16)14-11-6-7-11/h10-11H,4-9H2,1-3H3,(H2,13,14,16)
InChIKeyNXXJCTRIDBGELY-UHFFFAOYSA-N
XLogP1.73
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-cyclopropyl-3-pentylthiourea
CID 19650722
4-[4-[methyl(propan-2-yl)amino]butylamino]cyclohexan-1-ol
CID 106594550
1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea
CID 131972404
1-cyclohexyl-3-[5-(cyclohexylcarbamothioylamino)pentyl]thiourea
CID 131972523
1-[4-[methyl(propan-2-yl)amino]butyl]-3-(oxolan-3-yl)urea
CID 115758991
1-[2-[cyclopentyl(methyl)amino]ethyl]-3-cyclopropylthiourea
CID 115614032
3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 106039169
1-cyclopentyl-3-heptylthiourea
CID 19650876
N'-methyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylbutane-1,4-diamine
CID 146366518
1-cyclobutyl-3-(3-methoxypropyl)thiourea
CID 115617445
N'-(2-amino-2-sulfanylideneethyl)-N-[3-[methyl(propan-2-yl)amino]propyl]oxamide
CID 114139140
3-(2-aminoethyl)-N-[4-[methyl(propan-2-yl)amino]butyl]cyclohexane-1-carboxamide
CID 62806950

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[methyl(propan-2-yl)amino]butyl]thiourea?
The IUPAC name of 1-cyclopropyl-3-[4-[methyl(propan-2-yl)amino]butyl]thiourea (CID 115594319) is 1-cyclopropyl-3-[4-[methyl(propan-2-yl)amino]butyl]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[4-[methyl(propan-2-yl)amino]butyl]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[4-[methyl(propan-2-yl)amino]butyl]thiourea is CC(C)N(C)CCCCNC(=S)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[4-[methyl(propan-2-yl)amino]butyl]thiourea?
The InChIKey is NXXJCTRIDBGELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3S/c1-10(2)15(3)9-5-4-8-13-12(16)14-11-6-7-11/h10-11H,4-9H2,1-3H3,(H2,13,14,16).
What are the key properties of 1-cyclopropyl-3-[4-[methyl(propan-2-yl)amino]butyl]thiourea?
1-cyclopropyl-3-[4-[methyl(propan-2-yl)amino]butyl]thiourea has a molecular weight of 243.42 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-[methyl(propan-2-yl)amino]butyl]thiourea is sourced from PubChem (CID 115594319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).