(pentan-2-ylamino)thiourea

C6H15N3S — CID 174836958

IUPAC(pentan-2-ylamino)thiourea
SMILESCCCC(C)NNC(N)=S
InChIInChI=1S/C6H15N3S/c1-3-4-5(2)8-9-6(7)10/h5,8H,3-4H2,1-2H3,(H3,7,9,10)
InChIKeyPKNYMGLRKRDMHS-UHFFFAOYSA-N
MW161.27 g/mol
LogP0.51
Rot. Bonds4

About (pentan-2-ylamino)thiourea

(pentan-2-ylamino)thiourea (PubChem CID 174836958) has the molecular formula C6H15N3S and a molecular weight of 161.27 g/mol. Its IUPAC name is (pentan-2-ylamino)thiourea.

Molecular Properties

Compound Name(pentan-2-ylamino)thiourea
PubChem CID174836958
Molecular FormulaC6H15N3S
Molecular Weight161.27 g/mol
Exact Mass161.10
IUPAC Name(pentan-2-ylamino)thiourea
SMILESCCCC(C)NNC(N)=S
InChIInChI=1S/C6H15N3S/c1-3-4-5(2)8-9-6(7)10/h5,8H,3-4H2,1-2H3,(H3,7,9,10)
InChIKeyPKNYMGLRKRDMHS-UHFFFAOYSA-N
XLogP0.51
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.27
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (pentan-2-ylamino)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Cyclohexylamino)thiourea
CID 3343324
Hydrazinecarbothioamide, 2-propyl-
CID 3374478
Butylthiosemicarbazide
CID 23054747
N-isopropylthiosemicarbazone
CID 55288596
N-cyclopropylthiosemicarbazone
CID 86616261
N-cyclopentylthiosemicarbazone
CID 129876587
(1-Fluoropentylamino)thiourea
CID 88665073
1-Isopropylthiocarbohydrazide
CID 15647642
4-Cyclobutylaminothiosemicarbazide
CID 129869787
(Hexylamino)thiourea
CID 20555832
(Butan-2-ylamino)thiourea
CID 55290297
(Pentylamino)thiourea
CID 87060544

Frequently Asked Questions

What is the IUPAC name of (pentan-2-ylamino)thiourea?
The IUPAC name of (pentan-2-ylamino)thiourea (CID 174836958) is (pentan-2-ylamino)thiourea.
What is the SMILES notation for (pentan-2-ylamino)thiourea?
The canonical SMILES for (pentan-2-ylamino)thiourea is CCCC(C)NNC(N)=S.
What is the InChIKey of (pentan-2-ylamino)thiourea?
The InChIKey is PKNYMGLRKRDMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3S/c1-3-4-5(2)8-9-6(7)10/h5,8H,3-4H2,1-2H3,(H3,7,9,10).
What are the key properties of (pentan-2-ylamino)thiourea?
(pentan-2-ylamino)thiourea has a molecular weight of 161.27 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (pentan-2-ylamino)thiourea is sourced from PubChem (CID 174836958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).