1-[[[amino(butylamino)phosphinothioyl]amino]methyl]-3-[(carbamoylamino)methyl]urea

C8H22N7O2PS — CID 126497354

IUPAC1-[[[amino(butylamino)phosphinothioyl]amino]methyl]-3-[(carbamoylamino)methyl]urea
SMILESCCCCNP(N)(=S)NCNC(=O)NCNC(N)=O
InChIInChI=1S/C8H22N7O2PS/c1-2-3-4-14-18(10,19)15-6-13-8(17)12-5-11-7(9)16/h2-6H2,1H3,(H3,9,11,16)(H2,12,13,17)(H4,10,14,15,19)
InChIKeyUGKZAUHJCGCODF-UHFFFAOYSA-N
MW311.35 g/mol
LogP-0.97
Rot. Bonds9

About 1-[[[amino(butylamino)phosphinothioyl]amino]methyl]-3-[(carbamoylamino)methyl]urea

1-[[[amino(butylamino)phosphinothioyl]amino]methyl]-3-[(carbamoylamino)methyl]urea (PubChem CID 126497354) has the molecular formula C8H22N7O2PS and a molecular weight of 311.35 g/mol. Its IUPAC name is 1-[[[amino(butylamino)phosphinothioyl]amino]methyl]-3-[(carbamoylamino)methyl]urea.

Molecular Properties

Compound Name1-[[[amino(butylamino)phosphinothioyl]amino]methyl]-3-[(carbamoylamino)methyl]urea
PubChem CID126497354
Molecular FormulaC8H22N7O2PS
Molecular Weight311.35 g/mol
Exact Mass311.13
IUPAC Name1-[[[amino(butylamino)phosphinothioyl]amino]methyl]-3-[(carbamoylamino)methyl]urea
SMILESCCCCNP(N)(=S)NCNC(=O)NCNC(N)=O
InChIInChI=1S/C8H22N7O2PS/c1-2-3-4-14-18(10,19)15-6-13-8(17)12-5-11-7(9)16/h2-6H2,1H3,(H3,9,11,16)(H2,12,13,17)(H4,10,14,15,19)
InChIKeyUGKZAUHJCGCODF-UHFFFAOYSA-N
XLogP-0.97
TPSA146.33 Ų
H-Bond Donors7
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.35
LogP ≤ 5-0.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[[amino(butylamino)phosphinothioyl]amino]methyl]-3-[(carbamoylamino)methyl]urea?
The IUPAC name of 1-[[[amino(butylamino)phosphinothioyl]amino]methyl]-3-[(carbamoylamino)methyl]urea (CID 126497354) is 1-[[[amino(butylamino)phosphinothioyl]amino]methyl]-3-[(carbamoylamino)methyl]urea.
What is the SMILES notation for 1-[[[amino(butylamino)phosphinothioyl]amino]methyl]-3-[(carbamoylamino)methyl]urea?
The canonical SMILES for 1-[[[amino(butylamino)phosphinothioyl]amino]methyl]-3-[(carbamoylamino)methyl]urea is CCCCNP(N)(=S)NCNC(=O)NCNC(N)=O.
What is the InChIKey of 1-[[[amino(butylamino)phosphinothioyl]amino]methyl]-3-[(carbamoylamino)methyl]urea?
The InChIKey is UGKZAUHJCGCODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H22N7O2PS/c1-2-3-4-14-18(10,19)15-6-13-8(17)12-5-11-7(9)16/h2-6H2,1H3,(H3,9,11,16)(H2,12,13,17)(H4,10,14,15,19).
What are the key properties of 1-[[[amino(butylamino)phosphinothioyl]amino]methyl]-3-[(carbamoylamino)methyl]urea?
1-[[[amino(butylamino)phosphinothioyl]amino]methyl]-3-[(carbamoylamino)methyl]urea has a molecular weight of 311.35 g/mol, XLogP of -0.97, 9 rotatable bonds, 7 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[amino(butylamino)phosphinothioyl]amino]methyl]-3-[(carbamoylamino)methyl]urea is sourced from PubChem (CID 126497354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).