(butan-2-ylamino)thiourea

C5H13N3S — CID 55290297

IUPAC(butan-2-ylamino)thiourea
SMILESCCC(C)NNC(N)=S
InChIInChI=1S/C5H13N3S/c1-3-4(2)7-8-5(6)9/h4,7H,3H2,1-2H3,(H3,6,8,9)
InChIKeySSTJBYCLJZNGSW-UHFFFAOYSA-N
MW147.25 g/mol
LogP0.12
Rot. Bonds3

About (butan-2-ylamino)thiourea

(butan-2-ylamino)thiourea (PubChem CID 55290297) has the molecular formula C5H13N3S and a molecular weight of 147.25 g/mol. Its IUPAC name is (butan-2-ylamino)thiourea.

Molecular Properties

Compound Name(butan-2-ylamino)thiourea
PubChem CID55290297
Molecular FormulaC5H13N3S
Molecular Weight147.25 g/mol
Exact Mass147.08
IUPAC Name(butan-2-ylamino)thiourea
SMILESCCC(C)NNC(N)=S
InChIInChI=1S/C5H13N3S/c1-3-4(2)7-8-5(6)9/h4,7H,3H2,1-2H3,(H3,6,8,9)
InChIKeySSTJBYCLJZNGSW-UHFFFAOYSA-N
XLogP0.12
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.25
LogP ≤ 50.12
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'}

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Frequently Asked Questions

What is the IUPAC name of (butan-2-ylamino)thiourea?
The IUPAC name of (butan-2-ylamino)thiourea (CID 55290297) is (butan-2-ylamino)thiourea.
What is the SMILES notation for (butan-2-ylamino)thiourea?
The canonical SMILES for (butan-2-ylamino)thiourea is CCC(C)NNC(N)=S.
What is the InChIKey of (butan-2-ylamino)thiourea?
The InChIKey is SSTJBYCLJZNGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3S/c1-3-4(2)7-8-5(6)9/h4,7H,3H2,1-2H3,(H3,6,8,9).
What are the key properties of (butan-2-ylamino)thiourea?
(butan-2-ylamino)thiourea has a molecular weight of 147.25 g/mol, XLogP of 0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (butan-2-ylamino)thiourea is sourced from PubChem (CID 55290297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).